4-[(4,6-dihydroxypyrimidin-2-yl)amino]benzonitrile

• ChemBase ID: 167593
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: n1c(cc(nc1Nc1ccc(cc1)C#N)O)O
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(O)cc(n1)O
• InChI: InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)
• InChIKey: HJFLUKUOXWTIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dihydroxypyrimidin-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-[(4,6-dihydroxypyrimidin-2-yl)amino]benzonitrile
• Synonyms: 4-[(4,6-Dihydroxy-2-pyrimidinyl)amino]benzonitrile

Database IDs

• CAS Number: 374067-80-8
• PubChem SID: 162261726
• PubChem CID: 45486744

CALCULATED PROPERTIES

• Acid pKa: 11.310649
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6063268
• LogD (pH = 7.4): 2.6062753
• Log P: 2.6063278
• Molar Refractivity: 61.4649 cm^3
• Polarizability: 22.35341 Å^3
• Polar Surface Area: 102.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449030

Intermediate in the preparation of HIV replication inhibitors

REFERENCES

• Ludovici, D., et al.: Bioorg. Med. Chem. Lett., 11, 2235 (2001)